4-hydroxy-2-methoxy-3-(1-oxopropan-2-yloxy)butanal

C8H14O5 — CID 158754105

IUPAC4-hydroxy-2-methoxy-3-(1-oxopropan-2-yloxy)butanal
SMILESCOC(C=O)C(CO)OC(C)C=O
InChIInChI=1S/C8H14O5/c1-6(3-9)13-8(5-11)7(4-10)12-2/h3-4,6-8,11H,5H2,1-2H3
InChIKeyINVQMRMKBAZPMZ-UHFFFAOYSA-N
MW190.19 g/mol
LogP-0.83
Rot. Bonds7

About 4-hydroxy-2-methoxy-3-(1-oxopropan-2-yloxy)butanal

4-hydroxy-2-methoxy-3-(1-oxopropan-2-yloxy)butanal (PubChem CID 158754105) has the molecular formula C8H14O5 and a molecular weight of 190.19 g/mol. Its IUPAC name is 4-hydroxy-2-methoxy-3-(1-oxopropan-2-yloxy)butanal.

Molecular Properties

Compound Name4-hydroxy-2-methoxy-3-(1-oxopropan-2-yloxy)butanal
PubChem CID158754105
Molecular FormulaC8H14O5
Molecular Weight190.19 g/mol
Exact Mass190.08
IUPAC Name4-hydroxy-2-methoxy-3-(1-oxopropan-2-yloxy)butanal
SMILESCOC(C=O)C(CO)OC(C)C=O
InChIInChI=1S/C8H14O5/c1-6(3-9)13-8(5-11)7(4-10)12-2/h3-4,6-8,11H,5H2,1-2H3
InChIKeyINVQMRMKBAZPMZ-UHFFFAOYSA-N
XLogP-0.83
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.19
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-hydroxy-2,3,4-trimethoxypentanal
CID 14194048
3,5,6-trihydroxy-2,4-dimethoxyhexanal
CID 14259031
(2R,3S)-2-methoxy-3-methylpentanal
CID 124636649
(2R,3S,4R)-3,5-dihydroxy-2-methoxy-4-sulfanylpentanal
CID 138609322
(2R,3R,4R,5R)-4-fluoro-3,5,6-trihydroxy-2-methoxyhexanal
CID 87895120
(2S,3R,4R,5S)-5-hydroxy-2,3,4-trimethoxyhexanal
CID 22875615
(2S,3R)-2,3-dimethoxybutane-1,4-diol
CID 119097957
2,4-dihydroxy-3-(3-methylbutan-2-yloxy)butanal
CID 157459345
(2R,3S,4R)-2,4,5-trihydroxy-3-methoxypentanal
CID 21126151
(2S,3S)-2,3-dimethoxybutan-1-ol
CID 130624159
(2R,3R,4S)-3,4-dihydroxy-2-methoxy-5-sulfanylpentanal
CID 154998367
(2R)-4-methyl-2-[(2S)-1-oxopropan-2-yl]oxypentanal
CID 130231045

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-methoxy-3-(1-oxopropan-2-yloxy)butanal?
The IUPAC name of 4-hydroxy-2-methoxy-3-(1-oxopropan-2-yloxy)butanal (CID 158754105) is 4-hydroxy-2-methoxy-3-(1-oxopropan-2-yloxy)butanal.
What is the SMILES notation for 4-hydroxy-2-methoxy-3-(1-oxopropan-2-yloxy)butanal?
The canonical SMILES for 4-hydroxy-2-methoxy-3-(1-oxopropan-2-yloxy)butanal is COC(C=O)C(CO)OC(C)C=O.
What is the InChIKey of 4-hydroxy-2-methoxy-3-(1-oxopropan-2-yloxy)butanal?
The InChIKey is INVQMRMKBAZPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O5/c1-6(3-9)13-8(5-11)7(4-10)12-2/h3-4,6-8,11H,5H2,1-2H3.
What are the key properties of 4-hydroxy-2-methoxy-3-(1-oxopropan-2-yloxy)butanal?
4-hydroxy-2-methoxy-3-(1-oxopropan-2-yloxy)butanal has a molecular weight of 190.19 g/mol, XLogP of -0.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-methoxy-3-(1-oxopropan-2-yloxy)butanal is sourced from PubChem (CID 158754105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).